1-methyl-4-[5-(pyrrolidin-1-ylmethyl)imidazo[2,1-b][1,3]thiazole-6-carbonyl]-1,4-diazepane

• ChemBase编号: 850510
• 分子式: C17H25N5OS
• 平均质量: 347.4783
• 单一同位素质量: 347.17798145
• SMILES: c1(c(n2c(n1)scc2)CN1CCCC1)C(=O)N1CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)C(=O)c1nc2n(c1CN1CCCC1)ccs2
• InChI: InChI=1S/C17H25N5OS/c1-19-5-4-8-21(10-9-19)16(23)15-14(13-20-6-2-3-7-20)22-11-12-24-17(22)18-15/h11-12H,2-10,13H2,1H3
• InChIKey: YLCZNMSWUDMTJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[5-(pyrrolidin-1-ylmethyl)imidazo[2,1-b][1,3]thiazole-6-carbonyl]-1,4-diazepane
• IUPAC传统名: 1-methyl-4-[5-(pyrrolidin-1-ylmethyl)imidazo[2,1-b][1,3]thiazole-6-carbonyl]-1,4-diazepane
• 别名: 6-[(4-methyl-1,4-diazepan-1-yl)carbonyl]-5-(pyrrolidin-1-ylmethyl)imidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.376792
• LogD (pH = 7.4): -0.10180426
• Log P: 0.65136814
• 摩尔折射率: 108.8889 cm^3
• 极化性: 36.680645 Å^3
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.17
• LOG S: -2.73
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 3